1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H24F3N3O4 — CID 25314644

IUPAC1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1O
InChIInChI=1S/C18H24F3N3O4/c1-3-24(4-2)14-15(25)13(12-9-27-16(14)28-12)23-17(26)22-11-7-5-6-10(8-11)18(19,20)21/h5-8,12-16,25H,3-4,9H2,1-2H3,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyDMRIOZSYCBOUPF-DGXTUMSLSA-N
MW403.40 g/mol
LogP2.02
Rot. Bonds5

About 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25314644) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25314644
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1O
InChIInChI=1S/C18H24F3N3O4/c1-3-24(4-2)14-15(25)13(12-9-27-16(14)28-12)23-17(26)22-11-7-5-6-10(8-11)18(19,20)21/h5-8,12-16,25H,3-4,9H2,1-2H3,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyDMRIOZSYCBOUPF-DGXTUMSLSA-N
XLogP2.02
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25314644) is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DMRIOZSYCBOUPF-DGXTUMSLSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-3-24(4-2)14-15(25)13(12-9-27-16(14)28-12)23-17(26)22-11-7-5-6-10(8-11)18(19,20)21/h5-8,12-16,25H,3-4,9H2,1-2H3,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 403.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25314644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).